NSCI , CAS No.872254-32-5

CAS: 872254-32-5 Cat. No.: N333280 Formula: C₂₆H₂₅N₃O₆S Peso molecolare: 507.56

Synonyms

HY-136975 | NSCI, >=97% (HPLC), solid | 1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione | 1-[(4-methoxyphenyl)methyl]-5-{[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidine-1-]sulfonyl}-2,3-dihydro-1H-indole-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

NSCI is a selective inhibitor of nonpeptide caspase-3.

Specifications

Sinonimi

HY-136975 | NSCI, >=97% (HPLC), solid | 1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione | 1-[(4-methoxyphenyl)methyl]-5-{[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidine-1-]sulfonyl}-2,3-dihydro-1H-indole-

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCCC4COC5=CN=CC=C5)C(=O)C2=O
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
• InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N
• INCHI: 1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
• Isomeri SMILES: COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCC[C@H]4COC5=CN=CC=C5)C(=O)C2=O
• WGK Germania: 3
• Peso molecolare: 507.56
• Reaxy-Rn: 29886041
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29886041&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Anisoles Aryl ketones Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Vinylogous amides Tertiary carboxylic acid amides Sulfonyls Heteroaromatic compounds Pyrrolidines Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous amide - Sulfonyl - Tertiary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Ether - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

CASP7 Tchem Caspase-7 (1 Activities)

Discover Target: CASP7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP3 Tchem Caspase-3 (3 Activities)

Discover Target: CASP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP8 Tchem Caspase-8 (1006 Activities)

Discover Target: CASP8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP6 Tchem Caspase-6 (1213 Activities)

Discover Target: CASP6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO: >10 mg/mL
• Peso molecolare: 507.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 507.146 Da
• Monoisotopic Mass: 507.146 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 872254-32-5, the molecular formula is C26H25N3O6S, and the molecular weight is 507.56 g/mol. InChIKey XDHJBIYJRNFDKS-IBGZPJMESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.